In this thesis, we employ Density Functional Theory to gain a comprehensive insight in the physical properties (structural, vibrational, optoelectronic, photocatalytic) of MXenes, two dimensional (2D) transition metal dichalcogenides (TMDCs) and their heterostructure, aiming at extending their applicability. In MXenes, Ti2CO2, Zr2CO2, and Hf2CO2 are found to be indirect band gap semiconductors with a band gap of 0.85 eV, 1.62 eV and 1.72 eV respectively. Transition from an indirect to a direct band gap has been achieved for the biaxial tensile strain of 3% for Ti2CO2, 8% for Zr2CO2, and 13% for Hf2CO2 while the nature of the band gap remained indirect in the case of the compressive strain. The size of the band gap passed through a maximum under tensile strain and decreased monotonically under compressive strain. Analysis of Bader charge distribution show that the tensile strain decreased the transfer of charge from the Ti, Zr, and Hf atoms to the C atom. Phonon spectra exhibit that these systems are stable under a wide range of strains from compression to tension. The photocatalytic properties shows that unstrained and biaxial tensile strained Ti2CO2, Zr2CO2, and Hf2CO2 systems can be used to oxidize H2O into O2. In 2D TMDCs, MoS2, MoSe2 and MoTe2 are found to be direct band gap semiconductors. Compressive strain of 1.5% for MoS2, 1% for MoSe2, and 1.5% for MoTe2, transform their band gaps from direct to indirect. A remarkable valence band splitting and mobility of electron are also calculated and found to vary under strain. Photocatalytic properties show that unstrained and respective strained MoS2 and MoSe2 systems can oxidize H2O to O2, while MoTe2 fail to oxidize. Furthermore phonon spectra dictate that these systems are stable under both compressive and tensile strains. Mo2CO2/W2CO2 and Mo2CF2/W2CO2 out-of-plane heterostructures and their corresponding monolayers are found to be dynamically stable. Mo2CO2 and W2CO2 exhibiting the properties of two dimensional large band gap topological insulator, while Mo2CF2 and W2CF2 are metals. Topological behavior of Mo2CO2 and W2CO2 monolayers remain in Mo2CO2/W2CO2 (semiconductor-semiconductor) van der Waals heterostructure having type-II band alignment. Metal-semiconductor (Mo2CF2/W2CO2) heterostructure generating n-type Schottky contact with barrier height of 0.29 eV, due to dipole interface induced by charge rearrangement. Large absorption in visible region is observed in the Mo2CO2 than W2CO2, where blue shift is noticed in the excitonic peaks of later. A further blue shift is observed in the W2CO2/Mo2CO2, especially the part contributed by Mo2CO2.
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